8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C97H67BN8 — CID 176621168

About 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 176621168) has the molecular formula C97H67BN8 and a molecular weight of 1379.62 g/mol. Its IUPAC name is 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 176621168
• Molecular Formula: C97H67BN8
• Molecular Weight: 1379.62 g/mol
• Exact Mass: 1378.71
• IUPAC Name: 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C97H67BN8/c1-97(2,3)67-49-55-88(78(57-67)96-100-94(64-32-12-6-13-33-64)99-95(101-96)65-34-14-7-15-35-65)106-90-59-69(103-83-44-24-18-38-73(83)74-39-19-25-45-84(74)103)51-53-80(90)98-79-52-50-68(102-81-42-22-16-36-71(81)72-37-17-23-43-82(72)102)58-89(79)105(87-54-48-66(62-28-8-4-9-29-62)56-77(87)63-30-10-5-11-31-63)91-60-70(61-92(106)93(91)98)104-85-46-26-20-40-75(85)76-41-21-27-47-86(76)104/h4-61H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D
• InChIKey: VCODAKNWGBXZQE-AZSRROQKSA-N
• XLogP: 22.88
• TPSA: 59.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1379.62
LogP ≤ 5	22.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 176621168) is 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1ccc(-c3ccccc3)cc1-c1ccccc1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1ccc(C(C)(C)C)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is VCODAKNWGBXZQE-AZSRROQKSA-N. The full InChI is InChI=1S/C97H67BN8/c1-97(2,3)67-49-55-88(78(57-67)96-100-94(64-32-12-6-13-33-64)99-95(101-96)65-34-14-7-15-35-65)106-90-59-69(103-83-44-24-18-38-73(83)74-39-19-25-45-84(74)103)51-53-80(90)98-79-52-50-68(102-81-42-22-16-36-71(81)72-37-17-23-43-82(72)102)58-89(79)105(87-54-48-66(62-28-8-4-9-29-62)56-77(87)63-30-10-5-11-31-63)91-60-70(61-92(106)93(91)98)104-85-46-26-20-40-75(85)76-41-21-27-47-86(76)104/h4-61H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D.

What are the key properties of 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1379.62 g/mol, XLogP of 22.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-(2,4-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 176621168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).